CID 154699738

N5bk7p9ent

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
C[C@@H](C1=CC2=CC=CC=C2S1=O)NC(=O)N
InChI
InChI=1S/C11H12N2O2S/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)16(10)15/h2-7H,1H3,(H3,12,13,14)/t7-,16?/m0/s1
InChIKey
KGUIRZVMBWMQQZ-RWNHWRGESA-N
Compound name
[(1S)-1-(1-oxo-1-benzothiophen-2-yl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06195 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 150.1
[M+Na]+ 259.05117 158.1
[M-H]- 235.05467 154.7
[M+NH4]+ 254.09577 170.6
[M+K]+ 275.02511 154.7
[M+H-H2O]+ 219.05921 144.4
[M+HCOO]- 281.06015 169.4
[M+CH3COO]- 295.07580 193.6
[M+Na-2H]- 257.03662 151.6
[M]+ 236.06140 151.2
[M]- 236.06250 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.